PC-Compounds ::= {
{
id {
id cid 46943195
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
7,
10,
13,
19,
23,
21,
23,
10,
16,
13,
20,
35,
8,
11,
13,
9,
29,
30,
10,
12,
31,
32,
33,
14,
15,
17,
18,
16,
34,
36,
19,
37,
22,
38,
21,
24,
25,
22,
39,
40,
41,
26,
42,
27,
43,
28,
44,
28,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 11,
below 13,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 54153, 10, -4 },
{ 77215, 10, -4 },
{ 2, 10, 0 },
{ 33938, 10, -4 },
{ 3603, 10, -3 },
{ 67034, 10, -4 },
{ 59989, 10, -4 },
{ 54153, 10, -4 },
{ 44691, 10, -4 },
{ 44691, 10, -4 },
{ 68079, 10, -4 },
{ 3603, 10, -3 },
{ 68079, 10, -4 },
{ 3603, 10, -3 },
{ 2737, 10, -3 },
{ 2737, 10, -3 },
{ 2737, 10, -3 },
{ 44691, 10, -4 },
{ 2737, 10, -3 },
{ 75124, 10, -4 },
{ 3603, 10, -3 },
{ 44691, 10, -4 },
{ 24051, 10, -4 },
{ 8426, 10, -3 },
{ 74079, 10, -4 },
{ 9235, 10, -3 },
{ 82169, 10, -4 },
{ 91304, 10, -4 },
{ 59527, 10, -4 },
{ 51642, 10, -4 },
{ 71723, 10, -4 },
{ 73095, 10, -4 },
{ 64435, 10, -4 },
{ 22001, 10, -4 },
{ 6137, 10, -3 },
{ 22001, 10, -4 },
{ 22001, 10, -4 },
{ 5006, 10, -3 },
{ 5006, 10, -3 },
{ 25338, 10, -4 },
{ 18155, 10, -4 },
{ 84908, 10, -4 },
{ 68415, 10, -4 },
{ 98014, 10, -4 },
{ 81521, 10, -4 },
{ 9632, 10, -3 }
},
y {
{ -1466, 10, -3 },
{ -8423, 10, -4 },
{ 35058, 10, -4 },
{ 43106, 10, -4 },
{ -16612, 10, -4 },
{ -22435, 10, -4 },
{ -6612, 10, -4 },
{ 1435, 10, -4 },
{ -1612, 10, -4 },
{ -11612, 10, -4 },
{ -735, 10, -4 },
{ 3388, 10, -4 },
{ -1249, 10, -3 },
{ 13388, 10, -4 },
{ -1612, 10, -4 },
{ -11612, 10, -4 },
{ 18388, 10, -4 },
{ 18388, 10, -4 },
{ 28388, 10, -4 },
{ -28313, 10, -4 },
{ 33388, 10, -4 },
{ 28388, 10, -4 },
{ 44136, 10, -4 },
{ -24246, 10, -4 },
{ -38258, 10, -4 },
{ -30124, 10, -4 },
{ -44136, 10, -4 },
{ -40069, 10, -4 },
{ 4527, 10, -4 },
{ 7104, 10, -4 },
{ -575, 10, -3 },
{ 291, 10, -3 },
{ 4281, 10, -4 },
{ 1488, 10, -4 },
{ -24957, 10, -4 },
{ -14712, 10, -4 },
{ 15288, 10, -4 },
{ 15288, 10, -4 },
{ 31488, 10, -4 },
{ 50201, 10, -4 },
{ 46054, 10, -4 },
{ -1808, 10, -3 },
{ -4078, 10, -3 },
{ -27602, 10, -4 },
{ -50302, 10, -4 },
{ -43713, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
9,
9,
12,
14,
14,
15,
17,
18,
19,
20,
20,
21,
24,
25,
26,
27
},
aid2 {
10,
16,
11,
10,
12,
15,
17,
18,
16,
19,
22,
21,
24,
25,
22,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 581, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000000001224000003C60
8000000000005801D000001E00100000000C4CC19A073ECE92C81400A802357754028288203122
2008D8217EEC981F2672C4B19FAF382AE4D411DEE807B8DDF28EA0000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]p
yridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]p
yridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]pyridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]p
yridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]p
yridine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(1,3-benzodioxol-5-yl)-2-methyl-N-phenyl-3H-furo[2,3-b]p
yridine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H18N2O4/c1-22(21(25)24-15-5-3-2-4-6-15)12-17-1
6(9-10-23-20(17)28-22)14-7-8-18-19(11-14)27-13-26-18/h2-11H,12-13H2,1H3,(H,24,
25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MNSXYROMGJOPAZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.12665706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H18N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(CC2=C(C=CN=C2O1)C3=CC4=C(C=C3)OCO4)C(=O)NC5=CC=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 697, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.12665706"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}